Alatanin A
PubChem CID: 131753053
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| Compound Synonyms | Alatanin A |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 587.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3CC(CC4CCCC(CCC5CC(CCC(C)CCC6CCCCC6)CC(CC6CCCCC6)C5)C4)C(C4CCCC(CC5CCCCC5)C4)CC3C2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCOCOcccccc6O))))c[o+]cccOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))O))O))))))ccc6cc%10OCOCCOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))CCC6O))O))O)))))))))O))))))))))))CCC6O))O))O |
| Heavy Atom Count | 106.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from purple yam tubers (Dioscorea alata). Alatanin A is found in root vegetables. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CC(OC2CCCCO2)CC(OCC2CCCC(OC3CC4CCC(OC5CCCC(COC(O)CCC6CCCCC6)O5)CC4OC3C3CCCC(OC4CCCCO4)C3)O2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2750.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, P0DMM9 |
| Iupac Name | [6-[3-[6-[[3,5-dihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C67H81O39+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCC2CCCC(Oc3cc4ccc(OC5CCCC(COC(=O)C=Cc6ccccc6)O5)cc4[o+]c3-c3cccc(OC4CCCCO4)c3)O2)O1 |
| Inchi Key | HWNDTEYNINVJQQ-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | Alatanin A, alatanin a |
| Substituent Name | Oligosaccharide, Flavonoid-7-o-glycoside, Flavonoid-3-o-glycoside, Monohydroxyflavonoid, Hydroxyflavonoid, 4'-hydroxyflavonoid, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Hydroxycinnamic acid, Coumaric acid or derivatives, Cinnamic acid or derivatives, Cinnamic acid, O-glycosyl compound, Glycosyl compound, M-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous ester, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Carboximidic acid, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Organic cation, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)OC, c/C=C/C(=O)OC, cO, cOC, cOC(C)OC, c[o+]c |
| Compound Name | Alatanin A |
| Kingdom | Organic compounds |
| Exact Mass | 1509.44 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1509.44 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1510.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C67H80O39/c1-90-33-11-24(12-34(91-2)45(33)74)5-9-43(72)94-21-40-49(78)54(83)56(85)64(104-40)97-27-16-30(71)28-18-37(61(98-31(28)17-27)26-7-8-29(70)32(15-26)99-65-57(86)52(81)47(76)38(19-68)101-65)100-66-58(87)55(84)50(79)41(105-66)23-96-63-60(89)62(106-67-59(88)53(82)48(77)39(20-69)102-67)51(80)42(103-63)22-95-44(73)10-6-25-13-35(92-3)46(75)36(14-25)93-4/h5-18,38-42,47-60,62-69,76-89H,19-23H2,1-4H3,(H3-,70,71,72,73,74,75)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC(=O)/C=C/C9=CC(=C(C(=C9)OC)O)OC)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Pterocarpans |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Reference:ISBN:9788185042145